N,N-dicyclohexyl-2-[5-(4-fluorophenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]acetamide

C31H38FN3O2S — CID 3188027

IUPACN,N-dicyclohexyl-2-[5-(4-fluorophenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]acetamide
SMILESO=C1CN=C(c2ccc(F)cc2)c2c(sc3c2CCCC3)N1CC(=O)N(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C31H38FN3O2S/c32-22-17-15-21(16-18-22)30-29-25-13-7-8-14-26(25)38-31(29)34(27(36)19-33-30)20-28(37)35(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h15-18,23-24H,1-14,19-20H2
InChIKeyILOMMNSOUKJNDT-UHFFFAOYSA-N
MW535.73 g/mol
LogP6.44
Rot. Bonds5

About N,N-dicyclohexyl-2-[5-(4-fluorophenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]acetamide

N,N-dicyclohexyl-2-[5-(4-fluorophenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]acetamide (PubChem CID 3188027) has the molecular formula C31H38FN3O2S and a molecular weight of 535.73 g/mol. Its IUPAC name is N,N-dicyclohexyl-2-[5-(4-fluorophenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]acetamide.

Molecular Properties

Compound NameN,N-dicyclohexyl-2-[5-(4-fluorophenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]acetamide
PubChem CID3188027
Molecular FormulaC31H38FN3O2S
Molecular Weight535.73 g/mol
Exact Mass535.27
IUPAC NameN,N-dicyclohexyl-2-[5-(4-fluorophenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]acetamide
SMILESO=C1CN=C(c2ccc(F)cc2)c2c(sc3c2CCCC3)N1CC(=O)N(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C31H38FN3O2S/c32-22-17-15-21(16-18-22)30-29-25-13-7-8-14-26(25)38-31(29)34(27(36)19-33-30)20-28(37)35(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h15-18,23-24H,1-14,19-20H2
InChIKeyILOMMNSOUKJNDT-UHFFFAOYSA-N
XLogP6.44
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.73
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N,N-dicyclohexyl-2-[5-(4-fluorophenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-dicyclohexyl-2-[5-(4-fluorophenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]acetamide?
The IUPAC name of N,N-dicyclohexyl-2-[5-(4-fluorophenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]acetamide (CID 3188027) is N,N-dicyclohexyl-2-[5-(4-fluorophenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]acetamide.
What is the SMILES notation for N,N-dicyclohexyl-2-[5-(4-fluorophenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]acetamide?
The canonical SMILES for N,N-dicyclohexyl-2-[5-(4-fluorophenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]acetamide is O=C1CN=C(c2ccc(F)cc2)c2c(sc3c2CCCC3)N1CC(=O)N(C1CCCCC1)C1CCCCC1.
What is the InChIKey of N,N-dicyclohexyl-2-[5-(4-fluorophenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]acetamide?
The InChIKey is ILOMMNSOUKJNDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38FN3O2S/c32-22-17-15-21(16-18-22)30-29-25-13-7-8-14-26(25)38-31(29)34(27(36)19-33-30)20-28(37)35(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h15-18,23-24H,1-14,19-20H2.
What are the key properties of N,N-dicyclohexyl-2-[5-(4-fluorophenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]acetamide?
N,N-dicyclohexyl-2-[5-(4-fluorophenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]acetamide has a molecular weight of 535.73 g/mol, XLogP of 6.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dicyclohexyl-2-[5-(4-fluorophenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]acetamide is sourced from PubChem (CID 3188027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).